I am searching for experimental spin-orbit coupling constants, particularly for main group elements and Cr(0) to calculate correlation consistent Composite Approach (ccCA) energetics. This method requires the application of experimental spin-orbit coupling constants (Table 1, [1]). I have found and read several other papers that use experimental spin orbit coupling constants, but none have a corresponding reference. I have also searched other places like NIST, etc. but have not found anything. Where can I find these experimental values for spin-orbit coupling constants?


  1. Peterson, C.; Penchoff, D.; Wilson, A. Prediction of Thermochemical Properties Across the Periodic Table. Annual Reports in Computational Chemistry 2016, 3–45 DOI: 10.1016/bs.arcc.2016.04.001.
  • $\begingroup$ This thread might be helpful. researchgate.net/post/… $\endgroup$ – rangsiman Jul 26 at 5:13
  • $\begingroup$ Also, check this out: pubs.acs.org/doi/10.1021/acs.jpca.8b09218 $\endgroup$ – Pier Jul 26 at 14:19
  • $\begingroup$ I believe you want this website: srdata.nist.gov/xps/… This is the NIST database for XPS experiments and you can search by element and find the doublet separation. When the data is available, you can choose between splitting in different orbitals. Each value contains the reference as well. $\endgroup$ – jheindel Aug 1 at 6:06

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.